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Implemented direct output of CVs and other internal PLUMED variables
Use plumed cmd, and extras to accumulate them
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26 changes: 0 additions & 26 deletions
26
ipi_tests/regression_tests/tests/PLUMED/BIAS.NOAUTO/ref_COLVAR
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113 changes: 12 additions & 101 deletions
113
ipi_tests/regression_tests/tests/PLUMED/BIAS.NOAUTO/ref_simulation.out
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Original file line number | Diff line number | Diff line change |
---|---|---|
@@ -1,103 +1,14 @@ | ||
# column 1 --> step : The current simulation time step. | ||
# column 2 --> potential{electronvolt} : The physical system potential energy. | ||
0.00000000e+00 3.25615492e-02 | ||
1.00000000e+00 5.76949314e-02 | ||
2.00000000e+00 1.41165251e-01 | ||
3.00000000e+00 3.66274711e-01 | ||
4.00000000e+00 7.39957788e-01 | ||
5.00000000e+00 1.18657709e+00 | ||
6.00000000e+00 1.64059978e+00 | ||
7.00000000e+00 2.11730348e+00 | ||
8.00000000e+00 2.51283801e+00 | ||
9.00000000e+00 2.80217377e+00 | ||
1.00000000e+01 2.98085379e+00 | ||
1.10000000e+01 3.02318306e+00 | ||
1.20000000e+01 2.90767615e+00 | ||
1.30000000e+01 2.71609007e+00 | ||
1.40000000e+01 2.45544674e+00 | ||
1.50000000e+01 2.13952149e+00 | ||
1.60000000e+01 1.78209900e+00 | ||
1.70000000e+01 1.45127851e+00 | ||
1.80000000e+01 1.18472483e+00 | ||
1.90000000e+01 9.72369496e-01 | ||
2.00000000e+01 8.25580153e-01 | ||
2.10000000e+01 7.68242936e-01 | ||
2.20000000e+01 7.84240488e-01 | ||
2.30000000e+01 9.09298701e-01 | ||
2.40000000e+01 1.13361847e+00 | ||
2.50000000e+01 1.38850907e+00 | ||
2.60000000e+01 1.64658535e+00 | ||
2.70000000e+01 1.88173226e+00 | ||
2.80000000e+01 2.05674122e+00 | ||
2.90000000e+01 2.19192921e+00 | ||
3.00000000e+01 2.28081628e+00 | ||
3.10000000e+01 2.34212600e+00 | ||
3.20000000e+01 2.34394085e+00 | ||
3.30000000e+01 2.30719281e+00 | ||
3.40000000e+01 2.13131605e+00 | ||
3.50000000e+01 1.96317480e+00 | ||
3.60000000e+01 1.74668285e+00 | ||
3.70000000e+01 1.50102140e+00 | ||
3.80000000e+01 1.30438679e+00 | ||
3.90000000e+01 1.12391496e+00 | ||
4.00000000e+01 9.69291798e-01 | ||
4.10000000e+01 8.66893892e-01 | ||
4.20000000e+01 7.85790720e-01 | ||
4.30000000e+01 7.61510117e-01 | ||
4.40000000e+01 7.99245224e-01 | ||
4.50000000e+01 8.98409910e-01 | ||
4.60000000e+01 1.04454649e+00 | ||
4.70000000e+01 1.22633875e+00 | ||
4.80000000e+01 1.40156356e+00 | ||
4.90000000e+01 1.56699046e+00 | ||
5.00000000e+01 1.74743959e+00 | ||
5.10000000e+01 1.89622664e+00 | ||
5.20000000e+01 1.99519129e+00 | ||
5.30000000e+01 2.04454885e+00 | ||
5.40000000e+01 2.05902285e+00 | ||
5.50000000e+01 2.05184435e+00 | ||
5.60000000e+01 2.03091989e+00 | ||
5.70000000e+01 1.96961817e+00 | ||
5.80000000e+01 1.89824694e+00 | ||
5.90000000e+01 1.78203375e+00 | ||
6.00000000e+01 1.62576266e+00 | ||
6.10000000e+01 1.43878440e+00 | ||
6.20000000e+01 1.27078130e+00 | ||
6.30000000e+01 1.12019035e+00 | ||
6.40000000e+01 1.05533955e+00 | ||
6.50000000e+01 1.08185462e+00 | ||
6.60000000e+01 1.14155728e+00 | ||
6.70000000e+01 1.20894642e+00 | ||
6.80000000e+01 1.25352795e+00 | ||
6.90000000e+01 1.33414251e+00 | ||
7.00000000e+01 1.39149390e+00 | ||
7.10000000e+01 1.47005568e+00 | ||
7.20000000e+01 1.53239691e+00 | ||
7.30000000e+01 1.58728429e+00 | ||
7.40000000e+01 1.59932992e+00 | ||
7.50000000e+01 1.60508486e+00 | ||
7.60000000e+01 1.59916236e+00 | ||
7.70000000e+01 1.55469308e+00 | ||
7.80000000e+01 1.52514794e+00 | ||
7.90000000e+01 1.49101237e+00 | ||
8.00000000e+01 1.44091236e+00 | ||
8.10000000e+01 1.41637975e+00 | ||
8.20000000e+01 1.39748798e+00 | ||
8.30000000e+01 1.34828554e+00 | ||
8.40000000e+01 1.28372097e+00 | ||
8.50000000e+01 1.24049201e+00 | ||
8.60000000e+01 1.17313816e+00 | ||
8.70000000e+01 1.12352079e+00 | ||
8.80000000e+01 1.11917209e+00 | ||
8.90000000e+01 1.10723717e+00 | ||
9.00000000e+01 1.14348946e+00 | ||
9.10000000e+01 1.17896254e+00 | ||
9.20000000e+01 1.25654189e+00 | ||
9.30000000e+01 1.34171864e+00 | ||
9.40000000e+01 1.43036501e+00 | ||
9.50000000e+01 1.49167593e+00 | ||
9.60000000e+01 1.51978189e+00 | ||
9.70000000e+01 1.51103238e+00 | ||
9.80000000e+01 1.46516604e+00 | ||
9.90000000e+01 1.40203871e+00 | ||
1.00000000e+02 1.37586058e+00 | ||
# column 3 --> ensemble_bias{electronvolt} : The bias applied to the current ensemble | ||
0.00000000e+00 3.25615492e-02 4.31033085e+00 | ||
1.00000000e+01 2.98085379e+00 2.30964185e-01 | ||
2.00000000e+01 8.25580153e-01 2.10170212e+00 | ||
3.00000000e+01 2.28081628e+00 5.14931223e-01 | ||
4.00000000e+01 9.69291798e-01 1.63948920e+00 | ||
5.00000000e+01 1.74743959e+00 9.00071457e-01 | ||
6.00000000e+01 1.62576266e+00 9.73399614e-01 | ||
7.00000000e+01 1.39149390e+00 1.15067255e+00 | ||
8.00000000e+01 1.44091236e+00 1.10196105e+00 | ||
9.00000000e+01 1.14348946e+00 1.41818509e+00 | ||
1.00000000e+02 1.37586058e+00 1.16128765e+00 |
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